X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fmcm.F;h=a304256ffd6f577f1d9eea99e89c3df47a5f52cc;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=7f839f4f9c844f6094ad7bf9c71d4dff4ae3af55;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/unres/src_MD-M/mcm.F b/source/unres/src_MD-M/mcm.F
index 7f839f4..a304256 100644
--- a/source/unres/src_MD-M/mcm.F
+++ b/source/unres/src_MD-M/mcm.F
@@ -110,6 +110,8 @@ crc      include 'COMMON.DEFORM1'
       double precision varia(maxvar),varold(maxvar),elowest,eold,
      & przes(3),obr(3,3)
       double precision energia(0:n_ene)
+      double precision coord1(maxres,3)
+
 
 C---------------------------------------------------------------------------
 C Initialize counters.
@@ -170,7 +172,7 @@ C Minimize the energy of the first conformation.
         call enerprint(energia(0))
       endif
       if (refstr) then
-        call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
+        call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup,1),nsup,przes,
      &             obr,non_conv)
         rms=dsqrt(rms)
         call contact(.false.,ncont,icont,co)
@@ -256,7 +258,8 @@ C Decide whether to generate a random conformation or perturb the old one
             if (print_mc.gt.0)
      &        write (iout,'(2a,i3)') 'Random-generated conformation',
      &        ' - chain regrown from residue',nstart_grow
-            call gen_rand_conf(nstart_grow,*30)
+            nrestmp=nres
+            call gen_rand_conf(nstart_grow,nrestmp,*30)
           endif
           call geom_to_var(nvar,varia)
 cd        write (iout,'(a)') 'New variables:'
@@ -315,7 +318,7 @@ C--------------------------------------------------------------------------
 C Check against conformation repetitions.
               irepet=conf_comp(varia,etot)
               if (print_stat) then
-#if defined(AIX) || defined(PGI)
+#if defined(AIX) || defined(PGI) || defined(CRAY)
               open (istat,file=statname,position='append')
 #else
                open (istat,file=statname,access='append')
@@ -325,7 +328,7 @@ C Check against conformation repetitions.
               if (refstr) then
                 call var_to_geom(nvar,varia)
                 call chainbuild
-                call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),
+                call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup,1),
      &                    nsup,przes,obr,non_conv)
                 rms=dsqrt(rms)
                 call contact(.false.,ncont,icont,co)
@@ -578,7 +581,8 @@ c           print *,'after perturb',error,finish
            if (print_mc.gt.0)
      &      write (iout,'(2a,i3)') 'Random-generated conformation',
      &      ' - chain regrown from residue',nstart_grow
-           call gen_rand_conf(nstart_grow,*30)
+           nrestmp=nres
+           call gen_rand_conf(nstart_grow,nrestmp,*30)
           endif
           call geom_to_var(nvar,varia)
           ngen=ngen+1
@@ -697,7 +701,7 @@ C Write the accepted conformation.
      &      write (iout,*) 'Writing new conformation',nout
            if (print_stat) then
              call var_to_geom(nvar,varia)
-#if defined(AIX) || defined(PGI)
+#if defined(AIX) || defined(PGI) || defined(CRAY)
              open (istat,file=statname,position='append')
 #else
              open (istat,file=statname,access='append')